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A series of 2-amino-aryl-7-aryl-benzoxazole derivatives have been designed, synthesized, and evaluated as anticancer agents. Fourteen of the compounds exhibited cytotoxic effects toward human A549 lung cancer cells. We found 12l was the most potent with an EC of 0.4 μm, equivalent to the anticancer drug doxorubicin, but had low selectivity following cross screening in monkey kidney Vero cells. Eight of the most potent or most selective compounds were further profiled in additional cell lines (MCF7, NCI-H187, and KB) to better understand their cytotoxic activity. Only compound 12l had a measurable EC in a single cell line (3.3 μm in the KB cell line). Taken together, this data suggest the series as a whole display specific cytotoxicity toward A549 cells. Cheminformatics searches pointed to JAK2 as a possible target. A subset of compounds assayed at this target showed IC s ranging from 10 to 0.08 μm; however, no clear correlation between JAK2 potency and A549 cytotoxicity was observed.

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The water‐gas shift reaction (WGSR) is employed in industry to obtain high‐purity H2 from syngas, where H2O adsorption is an important step that controls H2O dissociation in WGSR. Therefore, exploring catalysts exhibiting strong H2O adsorption energy (Eads) is crucial. Also, high‐entropy alloys (HEA) are promising materials utilized as catalysts, including in WGSR. The PtPd‐based HEA catalysts are explored via density functional theory (DFT) and Gaussian process regression. The input features are based on the microstructure data and electronic properties: d‐band center (εd) and Bader net atomic charge (δ). The DFT calculation reveals that the εd and δ of each active site of all HEA surfaces are broadly scattered, indicating that the electronic properties of each atom on HEA are non‐uniform and influenced by neighboring atoms. The strong H2O‐active‐site interaction determined by a highly negative Eads is used as a criterion to explore good PtPd‐based WGSR catalyst candidates. As a result, the potential candidates are found to have Co, Ru, and Fe as an H2O adsorption site with Ag as a neighboring atom, that is, PtPdRhAgCo, PtPdRuAgCo, PtPdRhAgFe, and PtPdRuAgFe.

The first-principles approach is a useful tool for developing 2D/2D heterojunction catalysts for electro- and photo-catalytic nitrogen reduction reactions.

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